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IBS-ZINC06759660

 MMsINC code: MMs01969971
Type: Neutral
Formula: C18H24N4O2
SMILES:   O=C(Nc1c2c(nccc2)ccc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C18H24N4O2/c1-3-22(4-2)13-7-12-20-17(23)18(24)21-16-10-5-9-15-14(16)8-6-11-19-15/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,20,23)(H,21,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.416 g/mol  logS: -3.10216  SlogP: 2.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180784  Sterimol/B1: 2.45228  Sterimol/B2: 2.78931  Sterimol/B3: 4.326
  Sterimol/B4: 7.02643  Sterimol/L: 19.5909 
 
 Surface and Volume Properties
  Accessible surface: 631.924  Positive charged surface: 435.07  Negative charged surface: 191.481  Volume: 328.875
  Hydrophobic surface: 476.913  Hydrophilic surface: 155.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01969972
IBS-ZINC06759660